(Z)-3-(tert-butylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile

C13H21N3O — CID 108862197

IUPAC(Z)-3-(tert-butylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
SMILESCC(C)(C)N/C=C(/C#N)C(=O)N1CCCCC1
InChIInChI=1S/C13H21N3O/c1-13(2,3)15-10-11(9-14)12(17)16-7-5-4-6-8-16/h10,15H,4-8H2,1-3H3/b11-10-
InChIKeyKZGRVOQPWQWQQW-KHPPLWFESA-N
MW235.33 g/mol
LogP1.79
Rot. Bonds2

About (Z)-3-(tert-butylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile

(Z)-3-(tert-butylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile (PubChem CID 108862197) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is (Z)-3-(tert-butylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(tert-butylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
PubChem CID108862197
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name(Z)-3-(tert-butylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
SMILESCC(C)(C)N/C=C(/C#N)C(=O)N1CCCCC1
InChIInChI=1S/C13H21N3O/c1-13(2,3)15-10-11(9-14)12(17)16-7-5-4-6-8-16/h10,15H,4-8H2,1-3H3/b11-10-
InChIKeyKZGRVOQPWQWQQW-KHPPLWFESA-N
XLogP1.79
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]acetic acid
CID 108862214
(E)-4-methyl-4-piperidin-1-yl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile
CID 144566209
(Z)-3-(cyclopropylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862405
2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]propanoic acid
CID 108862216
(E)-4-ethoxy-4-methyl-2-(piperidine-1-carbonyl)pent-2-enenitrile
CID 134606886
(Z)-3-(2,2-diethoxyethylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862497
(Z)-3-(5-hydroxypentylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862331
(Z)-3-(3-ethoxypropylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862187
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(methylamino)prop-2-enenitrile
CID 108841175
(Z)-3-[(2-methylphenyl)methylamino]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862467
(Z)-3-(2-phenylethylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862190
(Z)-3-(5-chloro-2-methylanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862230

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(tert-butylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(tert-butylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile (CID 108862197) is (Z)-3-(tert-butylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(tert-butylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(tert-butylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile is CC(C)(C)N/C=C(/C#N)C(=O)N1CCCCC1.
What is the InChIKey of (Z)-3-(tert-butylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is KZGRVOQPWQWQQW-KHPPLWFESA-N. The full InChI is InChI=1S/C13H21N3O/c1-13(2,3)15-10-11(9-14)12(17)16-7-5-4-6-8-16/h10,15H,4-8H2,1-3H3/b11-10-.
What are the key properties of (Z)-3-(tert-butylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
(Z)-3-(tert-butylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 235.33 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(tert-butylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 108862197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).